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MFCD20502733 molecular structure
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3-(furan-2-yl)-1H-1,2,4-triazole

ChemBase ID: 71962
Molecular Formular: C6H5N3O
Molecular Mass: 135.1234
Monoisotopic Mass: 135.0432618
SMILES and InChIs

SMILES:
c1oc(cc1)c1nc[nH]n1
Canonical SMILES:
c1coc(c1)c1n[nH]cn1
InChI:
InChI=1S/C6H5N3O/c1-2-5(10-3-1)6-7-4-8-9-6/h1-4H,(H,7,8,9)
InChIKey:
DRECSUVFISSLIO-UHFFFAOYSA-N

Cite this record

CBID:71962 http://www.chembase.cn/molecule-71962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(furan-2-yl)-1H-1,2,4-triazole
3-(furan-2-yl)-4H-1,2,4-triazole
IUPAC Traditional name
3-(furan-2-yl)-1H-1,2,4-triazole
3-(furan-2-yl)-4H-1,2,4-triazole
Synonyms
3-(2-Furyl)-1H-1,2,4-triazole
3-(2-furyl)-4H-1,2,4-triazole
MDL Number
MFCD20502733
PubChem SID
162103834
PubChem CID
20241737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20241737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.925444  H Acceptors
H Donor LogD (pH = 5.5) -0.021122921 
LogD (pH = 7.4) -0.04770946  Log P -0.020658974 
Molar Refractivity 46.7215 cm3 Polarizability 13.428864 Å3
Polar Surface Area 54.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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